Metabolite Doxirubicinol hydroxyaglycone

Name
Doxirubicinol hydroxyaglycone
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 416.3781
Monoisotopic: 416.110732238
Chemical Formula
C21H20O9
InChI Key
CGVVIRBOJFDFBH-PTIJRGHASA-N
InChI
InChI=1S/C21H20O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,12,22-24,26-27,29H,5-7H2,1H3/t10-,12?,21-/m0/s1
IUPAC Name
(8S,10S)-8-(1,2-dihydroxyethyl)-6,8,10,11-tetrahydroxy-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
SMILES
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O)C(O)CO)C(O)=C1C2=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-01pt-3109000000-0430d3cf3714daf2e35d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-0009700000-a19b912255f7dc0a23f2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-015j-0029200000-e631caa8b898308f70e7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009700000-1739cbef4f63c32c5925
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-467314f4666d4dbda2e2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0293000000-29817a9d853798f3c9b2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1219000000-9b3edb8acf0ecc1621d3
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-186.0876
predicted
DeepCCS 1.0 (2019)
[M+H]+188.48315
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.39568
predicted
DeepCCS 1.0 (2019)
ChemSpider
8652398
Predicted Properties
PropertyValueSource
Water Solubility1.78 mg/mLALOGPS
logP1.43ALOGPS
logP0.82Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)8.65Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area164.75 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity104.34 m3·mol-1Chemaxon
Polarizability41.1 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon